diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 12bb33f264..d375d33e56 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1253,8 +1253,8 @@ be built for the most part with all major versions of the C++ language. USER-PACE package ----------------------------- -This package requires a library that can be downloaded and built -in lib/pace or somewhere else, which must be done before building +This package requires a library that can be downloaded and built +in lib/pace or somewhere else, which must be done before building LAMMPS with this package. The code for the library can be found at: `https://github.com/ICAMS/lammps-user-pace/ `_ @@ -1276,8 +1276,8 @@ at: `https://github.com/ICAMS/lammps-user-pace/ triclinic; + triclinic = domain->triclinic; int ipe = modify->find_compute("thermo_pe"); c_pe = modify->compute[ipe]; diff --git a/src/USER-PACE/README b/src/USER-PACE/README index 3d85c806e9..c701a615f7 100644 --- a/src/USER-PACE/README +++ b/src/USER-PACE/README @@ -1,23 +1,23 @@ -The USER-PACE package provides the pace pair style, -an efficient implementation of the Atomic Cluster Expansion +The USER-PACE package provides the pace pair style, +an efficient implementation of the Atomic Cluster Expansion potential (ACE). -ACE is a methodology for deriving a highly accurate classical -potential fit to a large archive of quantum mechanical (DFT) data. +ACE is a methodology for deriving a highly accurate classical +potential fit to a large archive of quantum mechanical (DFT) data. This package was written by Yury Lysogorskiy and others -at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation, +at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, Germany (http://www.icams.de). -This package requires a library that can be downloaded and built -in lib/pace or somewhere else, which must be done before building -LAMMPS with this package. Details of the download, build, and -install process for this package using traditional make (not CMake) +This package requires a library that can be downloaded and built +in lib/pace or somewhere else, which must be done before building +LAMMPS with this package. Details of the download, build, and +install process for this package using traditional make (not CMake) are given in the lib/pace/README file, and scripts are provided to help automate the process. Also see the LAMMPS manual for general information on building LAMMPS with external libraries using either traditional make or CMake. -More information about the USER-PACE implementation of ACE +More information about the USER-PACE implementation of ACE is available here: https://github.com/ICAMS/lammps-user-pace